N-methyl-2-(5-methyl-3-{2-oxo-1-oxa-3,7-diazaspiro[4.5]decane-7-carbonyl}-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 835268
• 分子式: C15H21N5O4
• 平均质量: 335.35834
• 单一同位素质量: 335.15935418
• SMILES: c1(nn(c(c1)C)CC(=O)NC)C(=O)N1CC2(OC(=O)NC2)CCC1
• Canonical SMILES: CNC(=O)Cn1nc(cc1C)C(=O)N1CCCC2(C1)CNC(=O)O2
• InChI: InChI=1S/C15H21N5O4/c1-10-6-11(18-20(10)7-12(21)16-2)13(22)19-5-3-4-15(9-19)8-17-14(23)24-15/h6H,3-5,7-9H2,1-2H3,(H,16,21)(H,17,23)
• InChIKey: KUWHANHKVBIMJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(5-methyl-3-{2-oxo-1-oxa-3,7-diazaspiro[4.5]decane-7-carbonyl}-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-methyl-2-(5-methyl-3-{2-oxo-1-oxa-3,7-diazaspiro[4.5]decane-7-carbonyl}pyrazol-1-yl)acetamide
• 别名: N-methyl-2-{5-methyl-3-[(2-oxo-1-oxa-3,7-diazaspiro[4.5]dec-7-yl)carbonyl]-1H-pyrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 12.668009
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9618141
• LogD (pH = 7.4): -0.96181315
• Log P: -0.96181107
• 摩尔折射率: 95.5634 cm^3
• 极化性: 31.975365 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.34
• LOG S: -0.96
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 3